3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile

C11H14N4O2 — CID 83267568

IUPAC3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile
SMILESCc1cnc(N(C)C(C)CC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O2/c1-8-7-13-11(6-10(8)15(16)17)14(3)9(2)4-5-12/h6-7,9H,4H2,1-3H3
InChIKeyPUYVJUHZDKVKJS-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.04
Rot. Bonds4

About 3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile

3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile (PubChem CID 83267568) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile.

Molecular Properties

Compound Name3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile
PubChem CID83267568
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile
SMILESCc1cnc(N(C)C(C)CC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O2/c1-8-7-13-11(6-10(8)15(16)17)14(3)9(2)4-5-12/h6-7,9H,4H2,1-3H3
InChIKeyPUYVJUHZDKVKJS-UHFFFAOYSA-N
XLogP2.04
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile?
The IUPAC name of 3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile (CID 83267568) is 3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile.
What is the SMILES notation for 3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile?
The canonical SMILES for 3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile is Cc1cnc(N(C)C(C)CC#N)cc1[N+](=O)[O-].
What is the InChIKey of 3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile?
The InChIKey is PUYVJUHZDKVKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-8-7-13-11(6-10(8)15(16)17)14(3)9(2)4-5-12/h6-7,9H,4H2,1-3H3.
What are the key properties of 3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile?
3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile has a molecular weight of 234.26 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile is sourced from PubChem (CID 83267568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).